Carlos A. Montanari

Publication Activity (10 Years)

Years Active: 2010-2022
Publications (10 Years): 5

Top Topics

Belief Propagation

Quantum Mechanics

Top Venues

J. Comput. Aided Mol. Des.

J. Chem. Inf. Model.

Publications

Alberto M. dos Santos, Amanda Ruslana Santana Oliveira, Clauber Henrique Costa, Peter W. Kenny, Carlos A. Montanari, Jaldyr de Jesus G. Varela, Jerônimo Lameira
Assessment of Reversibility for Covalent Cysteine Protease Inhibitors Using Quantum Mechanics/Molecular Mechanics Free Energy Surfaces. J. Chem. Inf. Model. 62 (17) (2022)
Vinícius Bonatto, Anwar Shamim, Fernanda dos R. Rocho, Andrei Leitão, F. Javier Luque, Jerônimo Lameira, Carlos A. Montanari
Predicting the Relative Binding Affinity for Reversible Covalent Inhibitors by Free Energy Perturbation Calculations. J. Chem. Inf. Model. 61 (9) (2021)
José Rogério A. Silva, Lorenzo Cianni, Deborah Araujo, Pedro Henrique Jatai Batista, Daniela de Vita, Fabiana Rosini, Andrei Leitão, Jerônimo Lameira, Carlos A. Montanari
Assessment of the Cruzain Cysteine Protease Reversible and Irreversible Covalent Inhibition Mechanism. J. Chem. Inf. Model. 60 (3) (2020)
Clauber Henrique Costa, Vinícius Bonatto, Alberto M. dos Santos, Jerônimo Lameira, Andrei Leitão, Carlos A. Montanari
Evaluating QM/MM Free Energy Surfaces for Ranking Cysteine Protease Covalent Inhibitors. J. Chem. Inf. Model. 60 (2) (2020)
Nádia Melo Borges, Peter W. Kenny, Carlos A. Montanari, Igor M. Prokopczyk, Jean F. R. Ribeiro, Josmar R. Rocha, Geraldo Rodrigues Sartori
The influence of hydrogen bonding on partition coefficients. J. Comput. Aided Mol. Des. 31 (2) (2017)
Peter W. Kenny, Andrei Leitão, Carlos A. Montanari
Ligand efficiency metrics considered harmful. J. Comput. Aided Mol. Des. 28 (7) (2014)
Peter W. Kenny, Carlos A. Montanari, Igor M. Prokopczyk
ClogPalk: a method for predicting alkane/water partition coefficient. J. Comput. Aided Mol. Des. 27 (5) (2013)
Peter W. Kenny, Carlos A. Montanari, Igor M. Prokopczyk, Fernanda A. Sala, Geraldo Rodrigues Sartori
Automated molecule editing in molecular design. J. Comput. Aided Mol. Des. 27 (8) (2013)
Peter W. Kenny, Carlos A. Montanari
Inflation of correlation in the pursuit of drug-likeness. J. Comput. Aided Mol. Des. 27 (1) (2013)
Renato F. Freitas, Renato de Lima Bauab, Carlos A. Montanari
Novel Application of 2D and 3D-Similarity Searches To Identify Substrates among Cytochrome P450 2C9, 2D6, and 3A4. J. Chem. Inf. Model. 50 (1) (2010)
Elisangela V. Costa, M. Emília Sousa, Josmar R. Rocha, Carlos A. Montanari, M. Madalena Pinto
Structure Based Design of Potential Inhibitors of Steroid Sulfatase. IWPACBB (2010)